ethyl 4-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 676194
• Molecular Formular: C22H30FN5O2
• Molecular Mass: 415.5043032
• Monoisotopic Mass: 415.23835345
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C22H30FN5O2/c1-2-30-22(29)27-13-11-26(12-14-27)20-5-3-9-25(17-20)16-18-15-19(23)6-7-21(18)28-10-4-8-24-28/h4,6-8,10,15,20H,2-3,5,9,11-14,16-17H2,1H3
• InChIKey: NCRSEOPRTDDGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• Synonyms: ethyl 4-{1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.30944002
• LogD (pH = 7.4): 1.4461644
• Log P: 2.677485
• Molar Refractivity: 115.1026 cm^3
• Polarizability: 44.497917 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.12
• LOG S: -3.36
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 4